Kutkoside
PubChem CID: 182265
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| Compound Synonyms | Kutkoside, 35988-27-3, Kutkosid, [5-hydroxy-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-2-yl]methyl 4-hydroxy-3-methoxybenzoate, ((1R,2S,4S,5S,6R,10R)-5-Hydroxy-10-(((2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)-3,9-dioxatricyclo(4.4.0.0,)dec-7-en-2-yl)methyl 4-hydroxy-3-methoxybenzoic acid, (5-hydroxy-10-(3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-3,9-dioxatricyclo(4.4.0.02,4)dec-7-en-2-yl)methyl 4-hydroxy-3-methoxybenzoate, [(1R,2S,4S,5S,6R,10R)-5-Hydroxy-10-{[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0,]dec-7-en-2-yl]methyl 4-hydroxy-3-methoxybenzoic acid, DTXSID30957412, JANLDILJJLTVDB-UHFFFAOYSA-N, beta-D-Glucopyranoside, (1aS,1bS,2S,5aR,6S)-1a,1b,2,5a,6,6a-hexahydro-6-hydroxy-1a-(((4-hydroxy-3-methoxybenzoyl)oxy)methyl)oxireno(4,5)cyclopenta(1,2-c)pyran-2-yl, [2-(hexopyranosyloxy)-6-hydroxy-1b,5a,6,6a-tetrahydrooxireno[4,5]cyclopenta[1,2-c]pyran-1a(2H)-yl]methyl 4-hydroxy-3-methoxybenzoate |
|---|---|
| Topological Polar Surface Area | 197.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 839.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [5-hydroxy-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-2-yl]methyl 4-hydroxy-3-methoxybenzoate |
| Prediction Hob | 0.0 |
| Class | Tannins |
| Xlogp | -1.4 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Hydrolyzable tannins |
| Molecular Formula | C23H28O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JANLDILJJLTVDB-UHFFFAOYSA-N |
| Fcsp3 | 0.6086956521739131 |
| Logs | -1.565 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.622 |
| Synonyms | (5-Hydroxy-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-2-yl)methyl 4-hydroxy-3-methoxybenzoic acid, (5-Hydroxy-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0,]dec-7-en-2-yl)methyl 4-hydroxy-3-methoxybenzoic acid |
| Compound Name | Kutkoside |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 512.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 512.153 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 512.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -1.7495101333333343 |
| Inchi | InChI=1S/C23H28O13/c1-31-12-6-9(2-3-11(12)25)20(30)33-8-23-14-10(15(26)19(23)36-23)4-5-32-21(14)35-22-18(29)17(28)16(27)13(7-24)34-22/h2-6,10,13-19,21-22,24-29H,7-8H2,1H3 |
| Smiles | COC1=C(C=CC(=C1)C(=O)OCC23C4C(C=COC4OC5C(C(C(C(O5)CO)O)O)O)C(C2O3)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Hydrolyzable tannins |
- 1. Outgoing r'ship
FOUND_INto/from Neopicrorhiza Scrophulariiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Picrorhiza Kurrooa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all